Relationship between the electronic structures and the three-dimensional structures of enamino thiones

Journal Article · Sat Aug 01 04:00:00 EDT 1987 · Dokl. Phys. Chem. (Engl. Transl.); (United States)

OSTI ID:5747452

Protasova, L E; Dolgunicheva, O Yu; Chuvashev, D D; Zakzhevskii, V G; Voronkov, M G

An analysis of the experimental and quantum-chemical data for systems that contain an enamino(thio)ketone (EAT) fragment provides evidence for a significant dependence of the electronic structure on the core configurations of the atoms in the pentad. The reactivities of the investigated compounds are determined by the EAT fragment. This is confirmed by an analysis of the boundary molecular orbitals, which are responsible for the physicochemical properties of a molecule. The calculations were made for a model compound, viz., 3-amino-2-propene-1-thione in the trans-s-trans configuration which corresponds to the ET configuration in the molecule.

• Research Organization: Irkutsk Institute of Organic Chemistry, Siberia, USSR
• OSTI ID: 5747452
• Journal Information: Dokl. Phys. Chem. (Engl. Transl.); (United States), Journal Name: Dokl. Phys. Chem. (Engl. Transl.); (United States) Vol. 292:4-6; ISSN DKPCA
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201 -- Chemical & Physicochemical Properties
640302* -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
ABSORPTION SPECTRA
ACTIVATION ENERGY
ATOMIC MODELS
BOND ANGLE
BOND LENGTHS
CHARGE DISTRIBUTION
CHEMICAL REACTIONS
DIMENSIONS
DIPOLE MOMENTS
ELECTRON DENSITY
ELECTRONIC STRUCTURE
ENERGY
ENERGY-LEVEL TRANSITIONS
HETEROCYCLIC COMPOUNDS
IONIZATION POTENTIAL
ISOMERIZATION
KETONES
LENGTH
MATHEMATICAL MODELS
MECHANICS
MOLECULAR MODELS
MOLECULAR STRUCTURE
ORGANIC COMPOUNDS
ORGANIC NITROGEN COMPOUNDS
ORGANIC SULFUR COMPOUNDS
OSCILLATOR STRENGTHS
POPULATION INVERSION
QUANTUM MECHANICS
SPECTRA
SPECTRAL SHIFT